Chapter 5 530 OBJECTIVES Heuristics for Process Synthesis ‘This chapter returns to the steps of preliminary process synthesis in Section 3.4, in which a strategy is recommended that involves assembling the process operations in a specific order, as follows: 1. Chemical reactions (to eliminate differences in molecular type) 2, Mixing and recycle (to distribute the chemicals) 3. Separation (to eliminate differences in composition) 4, Temperature, pressure, and phase change 5. Task integration (to combine operations into unit processes) In Section 3.4, as the operations are inserted into alternative flowsheets to manufacture vinyl chloride, rules of thumb or heuristics are utilized. For example, when positioning the direct, chlorination operation, it is assumed that because the reaction is nearly complete at 90°C, ethylene and chlorine can be fed in stoichiometric proportions. Furthermore, when position ing the pyrolysis operation, the temperature and pressure are set at 500°C and 26 atm to give 60% conversion. These assumptions and specifications are based on many factors, not the least of which is experience in the manufacture of vinyl chloride and similar chemicals. In this case, a patent by the B.F. Goodrich Co. [British Patent 938,824 (October 9, 1963)] indi- cates the high conversion of ethylene and chlorine over a ferric chloride catalyst at 90°C and recommends the temperature and pressure levels of the pyrolysis reaction. The decision not to use ethylene in excess, to be sure of consuming all of the toxic chlorine, is based on the fa- vorable conversions reported experimentally by chemists. In the distillation operations, the choice of the key components, the quality of the feed streams and the distillate products, and the pressure levels of the towers are also based on rules of thumb. In fact, heuristics like these and many others can be organized into an expert system, which can be utilized to syn- thesize sections of this and similar chemical processes. Normally, design teams use heuristics when generating the alternatives that make up a synthesis tree, such as that shown in Figure 3.9. For the most part, heuristics are easy to apply; that is, they involve the setting of temperatures, pressures, excess amounts of chemi- cals, and so on. Often, they require little analysis in that simple material balances can be completed without iterations before proceeding to the next synthesis step. Consequently, several promising flowsheets are generated rapidly, with relatively litte effort. Then, as scribed in Section 3.5, the emphasis of the design team shifts to the creation of a base-case design. The assumptions are checked, a process flow diagram is assembled (¢.g., Figure 161162 ChapterS Heuristics for Process Synthesis, 3.19), and a complete material and energy balance is carried out, often using the process sim ulators discussed in Chapter 4. Clearly, the heuristics used by a design team to generate the synthesis tree are crucial in the design process. Section 3.4 provides just a brief introduction to these heuristics, and hence itis the objective of this chapter to describe the principal heuristics used in process de. sign more thoroughly. A total of 53 heuristics are presented in Sections 5.2 through 5.9. It ‘many cases, the heuristics are accompanied by examples. For quick reference, the heuristics are collected together in Table 5.2 at the end of this chapter. Additional guidance in the se lection of equipment is given in Chapters 16 and 17 when determining equipment purchase and operating costs, Chapter 6 when designing reactors, Chapter 13 when sizing heat ex changers, Chapter 14 when sizing distillation towers, and Chapter 15 when sizing pumps, compressors, and gas expanders. After studying this chapter and the heuristics in Table 5.2, the reader should 1, Understand the importance of selecting reaction paths that do not involve toxic or ha ardous chemicals, and when unavoidable, to reduce their presence by shortening resi dence times in the process units and avoiding their storage in large quantities. 2. Be able to distribute the chemicals, when generating a process flowsheet, to account fr the presence of inert species, to purge species that would otherwise build up to unac- ceptable concentrations, to achieve a high selectivity to the desired products, and to a complish, when feasible, reactions and separations in the same vessels (e.g., reactive distillations). 3. Be able to apply heuristics in selecting separation processes to separate liquids, vapors, ‘vapor-liquid mixtures, and other operations involving the processing of solid particles including the presence of liquid and/or vapor phases. Be able to distribute the chemicals, by using excess reactants, inert diluents, and cold (or hot) shots, to remove the exothermic (supply the endothermic) heats of reaction ‘These distributions can have a major impact on the resulting process integration, 5. Understand the advantages, when applicable, of pumping a liquid rather than com pressing a vapor, + Through several examples and the exercises at the end of the chapter, the reader should be able to apply the heuristics in Table 5.2 when generating a synthesis tree. Also, he or she should obtain an appreciation of the role of heuristics and recognize that the heuristics cov ered are only a subset of many that are widely applied in chemicals processing. 5.1 INTRODUCTION In a chapter on heuristics for process synthesis, it is important to emphasize that heuristics ae used commonly by design teams to expedite the generation of alternative flowsheets in prelimi nary process synthesis. Then, as the altematives are generated, or afterwards, it is common Perform material and energy balances, and related forms of analysis, often using a process sim Uulator. Although this chapter is devoted to heuristics, in the remainder of this section, emphasis is placed on the kinds of analyses usually used to improve upon designs suggested by heuristics tis important to understand the consequences of heuristics and to recognize, at least through ‘one typical design, the way in which process simulators are used to explore and alter heuristics Return to the design of the toluene hydrodealkylation process, as itis presented in Section 43. In the reactor section, after heuristics are utilized to set (1) the large excess of H, inthe hydrodealkylation reactor, (2) the temperature level of the quenched gases that enter the feed-product heat exchanger, and (3) the temperature in the flash vessel, the simulator is used to complete the material and energy balances and to examine the effects of these heutistcs ‘on the performance of the reactor section. In the distillation section, after heuristics are used to set (1) the quality of the feed, (2) the use of partial or total condensers, (3) the use of cool5.2 Raw Materials and Chemical Reactions 163 ing water in the condensers, and (4) the ratio of the reflux ratio to the minimum reflux ratio (RvRyg), the simulator is used to determine the appropriate pressure levels in the columns, to estimate the number of stages and the position of the feed stage, to estimate the reflux ratio and, most important, to compute the distillate and bottoms products. The simulator provides an excellent vehicle for studying the effect of departures from the heuristics on the perfor~ ‘mance of the separation train. Eventually, the two sections of the plant are combined and heuristics are used to set the purge-to-recycle ratio. Here, the simulator determines the recycle streams, which in the analysis heretofore were specified, once again using heuristic rules. Then the simulator pro- vvides an easy-to-use vehicle for studying the effect of the purge-to-recycle ratio on the per- formance of the process. Having completed a simulation of the flowsheet, or possibly after working with the reactor and separation sections alone, the designer can estimate the capital and operating costs and ‘can compute and optimize measures of the profitability, as discussed in Chapters 16-18. Fur- thermore, the simulator is used often by the engineer to study the effect of making small changes in the structure of the flowsheet (e.g., to recover toluene and biphenyl from the bot- tom of the first distillation tower). By examining their impact on the performance and prof- itability, the designer implements an evolutionary synthesis strategy, often using the process simulator. Some prefer to refer to this approach as process synthesis by interactive analysis. ‘The basic approach is to examine sections of a plant one by one, generating alternative struc- tures with heuristics and experimenting with them, retaining the most promising as opera- tions are added to complete the flowsheets, ‘As mentioned above, in this chapter the focus is on the heuristics, because they are crucial in generating quickly the most promising structures. Subsequently, more systematic methods for generating many alternative flowsheets are considered in Part Two. Throughout this chapter, examples are provided to show how to use simulators to assist in evaluating the ef- fect of the heuristics on the performance of the processes being designed. Even when the so- called algorithmic approaches to process synthesis are introduced in Part Two, the heuristics discussed in this chapter play an important roe. Eventually, the methods of mathematical programming are introduced in Chapters 10 and 18. Through the use of mixed-integer nonlinear programs (MINLPS), these methods are de- signed to optimize superstructures involving all of the potential streams and process units to be considered during the optimization, with many streams and process units turned off be- cause they are associated with suboptimal solutions. When MINLPs can be formulated and solved rigorously, the use of heuristic rules can be sharply reduced or even eliminated. How- ever, MINLPs are difficult to formulate in the early stages of process design because there are substantial uncertainties, and consequently, itis important to place emphasis on the rules of thumb needed to get started in the design process. As will be shown in this and subsequent chapters, these rules often lead to near-optimal designs. 52 RAW MATERIALS AND CHEMICAL REACTIONS Heuristic 1: Select raw materials and chemical reactions to avoid, or reduce, the handling and storage of hazardous and toxic chemicals. As discussed in Chapter 3, the selection of raw materials and chemical reactions is often sug- gested by chemists, biologists, biochemists, or other persons knowledgeable about the chemi- cal conversions involved. In recent years, with the tremendous increase in awareness of the need to avoid handling hazardous and toxic chemicals, in connection with environmental and safety regulations (as discussed in Sections 1.3 and 1.4), raw materials and chemical reactions are often selected to protect the environment and avoid the safety problems that are evident in Material Safety Data Sheets (MSDSs). For example, recall that when the vinyl chloride